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<p>The aim of the study was to establish a method for screening solubilizers of poorly soluble drugs based on molecular dynamics simulation technology. The Tyndall effect was used to rapidly screen phenolic acids that have a solubilizing effect on artemisinin. The interaction energy between artemisinin and phenolic acid molecules was calculated using molecular dynamics simulation software. The relationship between solubilizing ability and interaction energy was analyzed and determined. This method was subsequently applied to screen phenolic acids for their solubilizing effects on andrographolide, aceclofenac, and paclitaxel.This study identified phenolic acids, including gallic acid, caffeic acid, and ferulic acid, as enhancers of artemisinin solubility. It was demonstrated that the release of binding energy between phenolic acids and artemisinin correlates with the strength of their solubilization effect. Notably, gallic acid increased the solubilization capacity of artemisinin to 5.8 times its inherent solubility. Furthermore, phenolic acids that enhanced the solubility of andrographolide, aceclofenac, and paclitaxel were identified as 2, 4-dihydroxybenzoic acid, 2, 5-dihydroxybenzoic acid, and trans-4-hydroxy-3-methoxycinnamic acid, respectively. In terms of dispersion, andrographolide increased by 13.3 times, aceclofenac by 23.6 times, and paclitaxel by 69.7 times compared to their solubility.</p>

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Exploring the Feasibility of Screening Solubilizing Agents of Insoluble Drugs by Molecular Dynamics Simulation

  • 期刊论文

  • 发表日期：

    2026年7月6日

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  • Hongzhen Liu,
  • Qianqian Cheng,
  • Yonggang Chen,
  • Zhenhua Wang

摘要

The aim of the study was to establish a method for screening solubilizers of poorly soluble drugs based on molecular dynamics simulation technology. The Tyndall effect was used to rapidly screen phenolic acids that have a solubilizing effect on artemisinin. The interaction energy between artemisinin and phenolic acid molecules was calculated using molecular dynamics simulation software. The relationship between solubilizing ability and interaction energy was analyzed and determined. This method was subsequently applied to screen phenolic acids for their solubilizing effects on andrographolide, aceclofenac, and paclitaxel.This study identified phenolic acids, including gallic acid, caffeic acid, and ferulic acid, as enhancers of artemisinin solubility. It was demonstrated that the release of binding energy between phenolic acids and artemisinin correlates with the strength of their solubilization effect. Notably, gallic acid increased the solubilization capacity of artemisinin to 5.8 times its inherent solubility. Furthermore, phenolic acids that enhanced the solubility of andrographolide, aceclofenac, and paclitaxel were identified as 2, 4-dihydroxybenzoic acid, 2, 5-dihydroxybenzoic acid, and trans-4-hydroxy-3-methoxycinnamic acid, respectively. In terms of dispersion, andrographolide increased by 13.3 times, aceclofenac by 23.6 times, and paclitaxel by 69.7 times compared to their solubility.